3-(1-benzothiophen-2-ylmethyl)-2-ethyl-4-methyl-6-[1-(3-methylimidazol-4-yl)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]quinoline

C33H29F3N4S — CID 129131680

IUPAC3-(1-benzothiophen-2-ylmethyl)-2-ethyl-4-methyl-6-[1-(3-methylimidazol-4-yl)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]quinoline
SMILESCCc1nc2ccc(C(C)(c3ccc(C(F)(F)F)nc3)c3cncn3C)cc2c(C)c1Cc1cc2ccccc2s1
InChIInChI=1S/C33H29F3N4S/c1-5-27-26(16-24-14-21-8-6-7-9-29(21)41-24)20(2)25-15-22(10-12-28(25)39-27)32(3,31-18-37-19-40(31)4)23-11-13-30(38-17-23)33(34,35)36/h6-15,17-19H,5,16H2,1-4H3
InChIKeyCFVARVPLKSPTGX-UHFFFAOYSA-N
MW570.68 g/mol
LogP8.41
Rot. Bonds6

About 3-(1-benzothiophen-2-ylmethyl)-2-ethyl-4-methyl-6-[1-(3-methylimidazol-4-yl)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]quinoline

3-(1-benzothiophen-2-ylmethyl)-2-ethyl-4-methyl-6-[1-(3-methylimidazol-4-yl)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]quinoline (PubChem CID 129131680) has the molecular formula C33H29F3N4S and a molecular weight of 570.68 g/mol. Its IUPAC name is 3-(1-benzothiophen-2-ylmethyl)-2-ethyl-4-methyl-6-[1-(3-methylimidazol-4-yl)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]quinoline.

Molecular Properties

Compound Name3-(1-benzothiophen-2-ylmethyl)-2-ethyl-4-methyl-6-[1-(3-methylimidazol-4-yl)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]quinoline
PubChem CID129131680
Molecular FormulaC33H29F3N4S
Molecular Weight570.68 g/mol
Exact Mass570.21
IUPAC Name3-(1-benzothiophen-2-ylmethyl)-2-ethyl-4-methyl-6-[1-(3-methylimidazol-4-yl)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]quinoline
SMILESCCc1nc2ccc(C(C)(c3ccc(C(F)(F)F)nc3)c3cncn3C)cc2c(C)c1Cc1cc2ccccc2s1
InChIInChI=1S/C33H29F3N4S/c1-5-27-26(16-24-14-21-8-6-7-9-29(21)41-24)20(2)25-15-22(10-12-28(25)39-27)32(3,31-18-37-19-40(31)4)23-11-13-30(38-17-23)33(34,35)36/h6-15,17-19H,5,16H2,1-4H3
InChIKeyCFVARVPLKSPTGX-UHFFFAOYSA-N
XLogP8.41
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.68
LogP ≤ 58.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(1-benzothiophen-2-ylmethyl)-2-ethyl-4-methyl-6-[1-(3-methylimidazol-4-yl)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]quinoline?
The IUPAC name of 3-(1-benzothiophen-2-ylmethyl)-2-ethyl-4-methyl-6-[1-(3-methylimidazol-4-yl)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]quinoline (CID 129131680) is 3-(1-benzothiophen-2-ylmethyl)-2-ethyl-4-methyl-6-[1-(3-methylimidazol-4-yl)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]quinoline.
What is the SMILES notation for 3-(1-benzothiophen-2-ylmethyl)-2-ethyl-4-methyl-6-[1-(3-methylimidazol-4-yl)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]quinoline?
The canonical SMILES for 3-(1-benzothiophen-2-ylmethyl)-2-ethyl-4-methyl-6-[1-(3-methylimidazol-4-yl)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]quinoline is CCc1nc2ccc(C(C)(c3ccc(C(F)(F)F)nc3)c3cncn3C)cc2c(C)c1Cc1cc2ccccc2s1.
What is the InChIKey of 3-(1-benzothiophen-2-ylmethyl)-2-ethyl-4-methyl-6-[1-(3-methylimidazol-4-yl)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]quinoline?
The InChIKey is CFVARVPLKSPTGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29F3N4S/c1-5-27-26(16-24-14-21-8-6-7-9-29(21)41-24)20(2)25-15-22(10-12-28(25)39-27)32(3,31-18-37-19-40(31)4)23-11-13-30(38-17-23)33(34,35)36/h6-15,17-19H,5,16H2,1-4H3.
What are the key properties of 3-(1-benzothiophen-2-ylmethyl)-2-ethyl-4-methyl-6-[1-(3-methylimidazol-4-yl)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]quinoline?
3-(1-benzothiophen-2-ylmethyl)-2-ethyl-4-methyl-6-[1-(3-methylimidazol-4-yl)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]quinoline has a molecular weight of 570.68 g/mol, XLogP of 8.41, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzothiophen-2-ylmethyl)-2-ethyl-4-methyl-6-[1-(3-methylimidazol-4-yl)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]quinoline is sourced from PubChem (CID 129131680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).